2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile

C12H13N3O3 — CID 17221373

IUPAC2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC(O)CC1
InChIInChI=1S/C12H13N3O3/c13-8-9-7-10(15(17)18)1-2-12(9)14-5-3-11(16)4-6-14/h1-2,7,11,16H,3-6H2
InChIKeyCYFILLBDFPXZQD-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.43
Rot. Bonds2

About 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile

2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile (PubChem CID 17221373) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
PubChem CID17221373
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC(O)CC1
InChIInChI=1S/C12H13N3O3/c13-8-9-7-10(15(17)18)1-2-12(9)14-5-3-11(16)4-6-14/h1-2,7,11,16H,3-6H2
InChIKeyCYFILLBDFPXZQD-UHFFFAOYSA-N
XLogP1.43
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile
CID 24651458
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 18084845
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
1-(2-cyano-4-nitrophenyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 18095867
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
CID 51081398

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile (CID 17221373) is 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile?
The InChIKey is CYFILLBDFPXZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-8-9-7-10(15(17)18)1-2-12(9)14-5-3-11(16)4-6-14/h1-2,7,11,16H,3-6H2.
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile?
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile has a molecular weight of 247.25 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 17221373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).